3-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}-N-(2-methylphenyl)propanamide

• ChemBase编号: 641602
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1(nnc(n1)C)C12CC3(CC(C2)CC(C1)C3)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C22H30N6O/c1-15-5-3-4-6-19(15)24-20(29)7-8-23-21-10-17-9-18(11-21)13-22(12-17,14-21)28-26-16(2)25-27-28/h3-6,17-18,23H,7-14H2,1-2H3,(H,24,29)
• InChIKey: VZLAQNBSEYYHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-{[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}-N-(2-methylphenyl)propanamide
• 别名: N-(2-methylphenyl)-3-{[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]amino}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.301051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5850498
• LogD (pH = 7.4): 0.08267621
• Log P: 2.7633014
• 摩尔折射率: 125.6394 cm^3
• 极化性: 42.90501 Å^3
• 极化表面积: 84.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.73
• 极化表面积: 84.73 Å^2